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Chlorine in PDB 4nw9: Crystal Structure of Macrocycles Containing ABETA17-23 (Lvf(Mea)Aed) and ABETA30-36 (Aiigl(Orn)V)

Protein crystallography data

The structure of Crystal Structure of Macrocycles Containing ABETA17-23 (Lvf(Mea)Aed) and ABETA30-36 (Aiigl(Orn)V), PDB code: 4nw9 was solved by R.K.Spencer, H.Li, J.S.Nowick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.54 / 1.66
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 68.220, 68.220, 92.990, 90.00, 90.00, 120.00
R / Rfree (%) 18.9 / 20.9

Other elements in 4nw9:

The structure of Crystal Structure of Macrocycles Containing ABETA17-23 (Lvf(Mea)Aed) and ABETA30-36 (Aiigl(Orn)V) also contains other interesting chemical elements:

Sodium (Na) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Macrocycles Containing ABETA17-23 (Lvf(Mea)Aed) and ABETA30-36 (Aiigl(Orn)V) (pdb code 4nw9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Macrocycles Containing ABETA17-23 (Lvf(Mea)Aed) and ABETA30-36 (Aiigl(Orn)V), PDB code: 4nw9:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 4nw9

Go back to Chlorine Binding Sites List in 4nw9
Chlorine binding site 1 out of 3 in the Crystal Structure of Macrocycles Containing ABETA17-23 (Lvf(Mea)Aed) and ABETA30-36 (Aiigl(Orn)V)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Macrocycles Containing ABETA17-23 (Lvf(Mea)Aed) and ABETA30-36 (Aiigl(Orn)V) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl101

b:63.1
occ:1.00
HE1 K:ORN1 2.3 41.6 1.0
HD22 C:LEU14 2.9 54.7 1.0
HD23 C:LEU14 3.2 54.7 1.0
NE K:ORN1 3.3 34.7 1.0
CD2 C:LEU14 3.4 45.6 1.0
O C:HOH204 3.4 37.8 1.0
HA K:VAL16 3.5 35.0 1.0
HG3 K:ORN15 3.5 67.5 1.0
HD2 K:ORN1 3.6 41.6 1.0
HG2 K:ORN1 3.7 43.2 1.0
HD21 C:LEU14 3.8 54.7 1.0
CD K:ORN1 3.9 34.7 1.0
O C:HOH205 4.0 41.8 1.0
O K:ORN15 4.0 31.4 1.0
HA C:LEU14 4.1 34.2 1.0
CA K:VAL16 4.3 29.2 1.0
C K:VAL16 4.3 28.2 1.0
CG K:ORN1 4.4 36.0 1.0
O K:HOH112 4.4 71.1 1.0
CG K:ORN15 4.5 56.3 1.0
C K:ORN15 4.5 31.2 1.0
HB3 C:LEU14 4.5 34.5 1.0
N K:VAL16 4.6 28.4 1.0
O K:HOH110 4.6 66.5 1.0
HD2 K:ORN15 4.7 91.9 1.0
CG C:LEU14 4.8 35.6 1.0
H C:ORN15 4.8 40.1 1.0
HD3 K:ORN1 4.9 41.6 1.0
HG2 K:ORN15 4.9 67.5 1.0
CB C:LEU14 5.0 28.7 1.0
CA C:LEU14 5.0 28.5 1.0
HB2 K:ORN1 5.0 38.4 1.0

Chlorine binding site 2 out of 3 in 4nw9

Go back to Chlorine Binding Sites List in 4nw9
Chlorine binding site 2 out of 3 in the Crystal Structure of Macrocycles Containing ABETA17-23 (Lvf(Mea)Aed) and ABETA30-36 (Aiigl(Orn)V)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Macrocycles Containing ABETA17-23 (Lvf(Mea)Aed) and ABETA30-36 (Aiigl(Orn)V) within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl101

b:68.8
occ:1.00
HE1 G:ORN1 2.3 46.4 1.0
HD23 B:LEU14 3.2 49.3 1.0
HD22 B:LEU14 3.2 49.3 1.0
NE G:ORN1 3.2 38.7 1.0
O B:HOH105 3.2 50.7 1.0
O B:HOH103 3.5 44.1 1.0
HD2 G:ORN1 3.5 51.9 1.0
CD2 B:LEU14 3.6 41.1 1.0
HA G:VAL16 3.6 36.7 1.0
HG2 G:ORN15 3.7 66.8 1.0
HG2 G:ORN1 3.8 52.3 1.0
CD G:ORN1 3.9 43.2 1.0
O B:HOH117 3.9 82.2 1.0
HD21 B:LEU14 4.0 49.3 1.0
O G:ORN15 4.0 34.5 1.0
HA B:LEU14 4.0 38.6 1.0
O B:HOH111 4.2 61.5 1.0
C G:VAL16 4.3 33.7 1.0
CA G:VAL16 4.3 30.6 1.0
CG G:ORN1 4.4 43.6 1.0
HE2 G:ORN15 4.6 97.0 1.0
C G:ORN15 4.6 32.6 1.0
H B:ORN15 4.6 40.9 1.0
CG G:ORN15 4.6 55.7 1.0
HB3 B:LEU14 4.6 37.2 1.0
N G:VAL16 4.7 30.3 1.0
HG3 G:ORN15 4.8 66.8 1.0
HD3 G:ORN1 4.8 51.9 1.0
H1 G:ORN15 4.9 97.0 1.0
CG B:LEU14 4.9 44.3 1.0
CA B:LEU14 4.9 32.1 1.0
O B:GLY13 4.9 43.7 1.0
O B:HOH110 5.0 74.4 1.0

Chlorine binding site 3 out of 3 in 4nw9

Go back to Chlorine Binding Sites List in 4nw9
Chlorine binding site 3 out of 3 in the Crystal Structure of Macrocycles Containing ABETA17-23 (Lvf(Mea)Aed) and ABETA30-36 (Aiigl(Orn)V)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Macrocycles Containing ABETA17-23 (Lvf(Mea)Aed) and ABETA30-36 (Aiigl(Orn)V) within 5.0Å range:
probe atom residue distance (Å) B Occ
J:Cl101

b:70.2
occ:1.00
HE1 J:ORN1 2.3 44.7 1.0
HD22 I:LEU14 3.2 47.2 1.0
NE J:ORN1 3.3 37.2 1.0
O J:HOH207 3.3 69.8 1.0
HG2 J:ORN15 3.4 50.8 1.0
HA J:VAL16 3.4 35.8 1.0
O I:HOH101 3.5 34.2 1.0
HD23 I:LEU14 3.6 47.2 1.0
O I:HOH112 3.6 66.5 1.0
O J:ORN15 3.7 40.0 1.0
CD2 I:LEU14 3.8 39.4 1.0
HD2 J:ORN1 3.9 47.8 1.0
O J:HOH204 3.9 58.3 1.0
HG2 J:ORN1 3.9 53.7 1.0
CA J:VAL16 4.1 29.8 1.0
CD J:ORN1 4.1 39.9 1.0
HD21 I:LEU14 4.1 47.2 1.0
HE2 J:ORN15 4.2 72.4 1.0
C J:VAL16 4.2 34.1 1.0
O J:HOH208 4.2 69.5 1.0
C J:ORN15 4.3 34.0 1.0
CG J:ORN15 4.3 42.3 1.0
N J:VAL16 4.4 29.9 1.0
HA I:LEU14 4.5 27.9 1.0
CG J:ORN1 4.6 44.7 1.0
HG3 J:ORN15 4.7 50.8 1.0
O I:HOH120 4.9 53.0 1.0
HB3 I:LEU14 4.9 31.6 1.0
NE J:ORN15 4.9 60.4 1.0

Reference:

R.K.Spencer, H.Li, J.S.Nowick. X-Ray Crystallographic Structures of Trimers and Higher-Order Oligomeric Assemblies of A Peptide Derived From A Beta (17-36). J.Am.Chem.Soc. V. 136 5595 2014.
ISSN: ISSN 0002-7863
PubMed: 24669800
DOI: 10.1021/JA5017409
Page generated: Sat Dec 12 10:59:23 2020

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